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| CAS No.: | 16726-66-2 |
|---|---|
| Name: | 3-BROMO-NAPHTHALENE-1-CARBOXYLIC ACID |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C11H7BrO2 |
| Molecular Weight: | 251.079 |
| Synonyms: | 1-Naphthoicacid, 3-bromo- (6CI,7CI,8CI);3-Bromo-1-naphthoic acid;3-Bromonaphthalene-1-carboxylic acid; |
| Density: | 1.649 g/cm3 |
| Melting Point: | 237-238 °C |
| Boiling Point: | 416.262 °C at 760 mmHg |
| Flash Point: | 205.548 °C |
| PSA: | 37.30000 |
| LogP: | 3.30050 |
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Specification
This chemical is called 1-Naphthalenecarboxylicacid, 3-bromo-, and its systematic name is 3-bromonaphthalene-1-carboxylic acid. With the molecular formula of C11H7BrO2, its molecular weight is 251.08. The CAS registry number of this chemical is 16726-66-2.
Other characteristics of the 1-Naphthalenecarboxylicacid, 3-bromo- can be summarised as followings: (1)ACD/LogP: 3.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 21; (8)ACD/KOC (pH 7.4): 3; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.698; (14)Molar Refractivity: 58.716 cm3; (15)Molar Volume: 152.264 cm3; (16)Polarizability: 23.277×10-24cm3; (17)Surface Tension: 59.975 dyne/cm; (18)Density: 1.649 g/cm3; (19)Flash Point: 205.548 °C; (20)Enthalpy of Vaporization: 70.584 kJ/mol; (21)Boiling Point: 416.262 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)c2c1c(cccc1)cc(Br)c2
2.InChI: InChI=1/C11H7BrO2/c12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h1-6H,(H,13,14)
3.InChIKey: SBGVNBGHCCLMRR-UHFFFAOYAD